2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 706447
• 分子式: C19H28FN3OS
• 平均质量: 365.5085232
• 单一同位素质量: 365.19371175
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C19H28FN3OS/c1-21(2)18(16-5-3-4-6-17(16)20)19(24)23-9-7-15(8-10-23)22-11-13-25-14-12-22/h3-6,15,18H,7-14H2,1-2H3
• InChIKey: WZFJBMFJAUMJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 1-(2-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0578465
• LogD (pH = 7.4): 0.5094846
• Log P: 1.7756585
• 摩尔折射率: 103.0738 cm^3
• 极化性: 39.781788 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4